We present a fast algorithm for the construction of a spectral projector. This algorithm allows us to compute the density matrix, as used in, e.g., the Kohn-Sham iteration, and so obtain the electron density. We compute the spectral projector by constructing the matrix sign function through a simple
Efficient algorithm for matrix spectral factorization
✍ Scribed by J. Ježek; V. Kučera
- Publisher
- Elsevier Science
- Year
- 1985
- Tongue
- English
- Weight
- 484 KB
- Volume
- 21
- Category
- Article
- ISSN
- 0005-1098
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